OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of Pyrrolidine-1-carbonitrile


Physiochemical Properties
Molecular Weight 96.133 nRot 0
Heavy Atom Molecular Weight 88.069 nRig 79
Exact Molecular Weight 96.0687 nRing 1
Solubility: LogS -1.738 nHRing 1
Solubility: LogP -0.95 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 15 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 1
No. of Carbon atom 5 No. of Saturated Rings 1
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 2 APOL 15.8843
nHD 0 BPOL 10.3057
Medicinal Chemistry Properties
QED 0.006
Synth 6.4
Natural Product Likeliness 0.701
NR-PPAR-gamma 0.989
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 1
HIA 1
CACO-2 -7.072
Distribution
MDCK 0.000846348
BBB 0.374
PPB 0.727838
VDSS 0.083
Metabolism
FU 0.226943
CYP1A2-inh 0
CYP1A2-sub 0
CYP2c19-inh 0
CYP2c19-sub 0.034
CYP2c9-inh 0
CYP2c9-sub 0.265
CYP2d6-inh 0
CYP2d6-sub 0.085
CYP3a4-inh 0.003
CYP3a4-sub 0
Excretion
CL -0.454
T12 0.148
Toxicity
hERG 0.006
Ames 0.073
ROA 0.01
SkinSen 0.001
Carcinogencity 0.302
EI 0
Respiratory 0
NR-Aromatase 0.221
Antiviral Prediction
Antiviral No
Prediction 0.940861
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